7β-acetoxy-taxusin

7β-acetoxy-taxusin

Common Name: 7β-acetoxy-taxusin

Synonyms: 5α,7β,9α,10β,13α-Pentaacetoxy-4(20),11(12)-taxadiene

CAS Registry Number: 27854-02-0

InChI: InChI=1S/C30H42O10/c1-14-22-11-21-12-23(36-16(3)31)15(2)26(29(21,8)9)27(39-19(6)34)28(40-20(7)35)30(22,10)25(38-18(5)33)13-24(14)37-17(4)32/h21-25,27-28H,1,11-13H2,2-10H3/t21-,22-,23+,24+,25+,27-,28+,30+/m1/s1

InChIKey: InChIKey=SMTFGDAGBHSCAQ-GSOKTGLYSA-N

Formula: C30H42O10

Molecular Weight: 562.65

Exact Mass: 562.2778

NMR Solvent: CDCl3

MHz: 500.0

Calibration: not reported

NMR references: Guerrero, B., Castillo, J., Aguilar, M.I., and Delgado, G. (2000). 5a,7b,9a,10b,13a-Pentaacetoxy-4(20),11-Taxadiene (7b-Acetoxy-Taxusin) and Other Constituents from the Bark of the Mexican Yew, Taxus globosa (Taxaceae). Journal of the Mexican Chemical Society 148–150.

Species: Taxus

Notes: Incomplete 1H-NMR assignments.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1 1.88 m
2a 1.72 m
2b 1.86 m
2.91 br d 5.1
5.39 t 2.5
6a 1.91 m
6b 1.78 m
7 5.55 dd 10.7, 5
9 5.91 d 10.5
10 6.25 d 10.5
13 5.94 m
14a 2.66 m
14b 1.03 m
16 1.63 s
17 1.17 s
18 2.2 br s
19 0.84 s
20a 5.95 d 1.2
20b 5.28 d 1.2
OAc 2.18
OAc 2.07
OAc 2.06
OAc 2.02
OAc 1.98

Carbon NMR Peaks

Position PPM
1 4.4
2 27.55
3 37.6
4 146.78
5 74.77
6 34.13
7 70.11
8 46.18
9 76.84
10 71.67
11 134.54
12 137.4
13 71.76
14 31.41
15 39.45
16 27.36
17 31.16
18 14.94
19 13.29
20 115.66
OAc C-5 169.82
OAc C-7 169.8
OAc C-9 170.41
OAc C-10 169.2
OAc C-13 170.25
OAc CH3 21.73
OAc CH3 21.58
OAc CH3 21.37
OAc CH3 20.95
OAc CH3 20.8